9VF7

Structure of Meiothermus ruber Mrub_1259 LOV domain with N- and C-terminal alpha helices (MrLOVe)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17UM
Synchrotron site	SSRF
Beamline	BL17UM
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-12-22
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97919
Spacegroup name	P 21 21 21
Unit cell lengths	73.294, 77.023, 103.905
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.281 - 2.400
Rwork	0.230
R-free	0.27940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AF-D3PRD8-F1
RMSD bond length	0.004
RMSD bond angle	1.099
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.281	47.281	2.230
High resolution limit [Å]	2.038	6.688	2.038
Rmerge	0.277	0.063	1.899
Rmeas	0.298	0.069	2.017
Rpim	0.107	0.027	0.673
Total number of observations	182812	7892	10647
Number of reflections	24125	1206	1206
<I/σ(I)>	6.58	17.54	1.44
Completeness [%]	93.5	99.8	77.3
Completeness (spherical) [%]	63.0	99.8	13.5
Completeness (ellipsoidal) [%]	93.5	99.8	77.3
Redundancy	7.58	6.54	8.83
CC(1/2)	0.993	0.999	0.468
Anomalous completeness (spherical)	61.4	100.0	12.5
Anomalous completeness	93.0	100.0	75.9
Anomalous redundancy	4.0	3.8	4.8
CC(ano)	-0.038	-0.180	0.029
|DANO|/σ(DANO)	0.8	0.6	0.8

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
2.839 Å	1.000, 1.000, 1.000
2.273 Å	0.000, 0.000, 0.000
1.969 Å	0.000, 0.000, 0.000
Criteria used in determination of diffraction limits	local <I/sigmaI> ≥ 1.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M Magnesium acetate tetrahydrate 20% w/v PEG 3350